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HgPdCl4

Alexandria ALEX

Alex-ID: agm089665239 · Space group: I-4 (#82)

Basic Information

Formula
HgPdCl4
Alex-ID
agm089665239
Elements
3
Sites
6
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
179.82
ų
Cell a
6.1612
Å
Cell b
6.1612
Å
Cell c
6.1612
Å
α angle
108.32
°
β angle
108.32
°
γ angle
111.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPdCl4
Hg
1.00 · 16.7%
Pd
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.8777
eV/atom
Corrected total energy
-15.8353
eV
Raw total energy
-15.8353
eV

Electronic Structure

Indirect band gap
1.6366
eV
Direct band gap
1.6763
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_18_spg82

Decomposition

HgCl2 PdCl2

Computed at

2025-03-14 12:20:15

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm089665239).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm089665239
data_agm089665239
_cell_length_a     6.16123
_cell_length_b     6.16123
_cell_length_c     6.16123
_cell_angle_alpha  108.32124
_cell_angle_beta   108.32124
_cell_angle_gamma  111.79651
_cell_volume       179.82093
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.35034 0.78564 0.13181 1.00000
  Cl2 Cl 0.21436 0.34617 0.56469 1.00000
  Cl3 Cl 0.65383 0.21853 0.86819 1.00000
  Cl4 Cl 0.78147 0.64966 0.43531 1.00000
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